NP-MRD: Showing NP-Card for 12,28-oxamanzamine E (NP0032292)

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Record Information

Version

2.0

Created at

2021-06-19 23:07:53 UTC

Updated at

2021-06-30 00:01:23 UTC

NP-MRD ID

NP0032292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,28-oxamanzamine E

Provided By

JEOL Database JEOL Logo

Description

CHEMBL502167 belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. 12,28-oxamanzamine E is found in Acanthostrongylophora. 12,28-oxamanzamine E was first documented in 2006 (Rao, K. V., et al.). Based on a literature review very few articles have been published on CHEMBL502167.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101073D          

 84 92  0  0  0  0            999 V2000
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   -1.9337    4.8102   -0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0685    4.0415    0.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6662    2.6309    0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0411    1.8200    1.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0614    0.7332    1.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9800    1.2590    2.8351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8790    0.1811    3.2740 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0152    0.6901    4.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2156   -0.2766    4.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -3.4262   -0.7494   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -1.9788   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -1.8553   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -4.2915    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -3.9233    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -0.2460   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.5032   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -0.0096   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809   -1.7095   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788   -2.9358    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.1839    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.1085    3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -2.2343    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -0.3588    4.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.5880    4.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.2850   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    2.0317   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.6065   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    4.3259   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    3.7608   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.3962    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
 42  7  1  0
 27 28  1  0
 33 25  1  0
  7  6  1  6
  6  5  1  0
 22 23  2  0
 28 29  2  0
 26 21  2  0
 29 30  1  0
 23 24  1  0
 30 31  2  0
 24 25  2  0
 40  2  1  0
  2  3  1  0
  3  4  1  0
  5 41  1  0
 41 38  1  0
 38 39  1  0
 39 40  1  0
 31 32  1  0
  2  1  2  0
 32 33  2  0
 28 33  1  0
 21 20  1  0
 20 34  1  0
  9  8  1  0
 11 10  1  0
 10  9  1  0
 25 26  1  0
 20 19  2  0
 18 19  1  0
  7 34  1  0
 42 18  1  0
 18 17  1  0
 17 16  1  0
 21 22  1  0
 11 12  1  0
 16 15  1  0
 26 27  1  0
 15 14  2  0
  7  8  1  0
 42 41  1  0
 34 35  1  0
 14 13  1  0
 12 13  1  0
 35 36  1  0
 38 37  1  0
 18 37  1  6
 36  9  1  0
 34 74  1  1
  5  4  1  0
 23 67  1  0
 24 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 19 66  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
  6 48  1  0
  6 49  1  0
 40 82  1  0
 40 83  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  6
 38 79  1  6
 39 80  1  0
 39 81  1  0
  8 50  1  0
  8 51  1  0
 11 54  1  0
 11 55  1  0
 10 52  1  0
 10 53  1  0
 42 84  1  1
 17 64  1  0
 17 65  1  0
 16 62  1  0
 16 63  1  0
 12 56  1  0
 12 57  1  0
 15 61  1  0
 14 60  1  0
 13 58  1  0
 13 59  1  0
M  END


  Mrv1652306202101073D          

 84 92  0  0  0  0            999 V2000
   -0.3418    5.4646   -1.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    4.7895   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    4.8102   -0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0685    4.0415    0.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6662    2.6309    0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0411    1.8200    1.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0614    0.7332    1.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9800    1.2590    2.8351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8790    0.1811    3.2740 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0152    0.6901    4.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2156   -0.2766    4.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7068   -0.6851    2.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2821   -2.1096    2.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5527   -2.4365    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -2.5618   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -2.3213   -0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6173   -1.3840   -1.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4395   -0.4839   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2283   -1.2777   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -1.2954    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -2.0140    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.9199    2.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -3.5698    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -3.3707    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -2.4152    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -1.7512    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.8669   -0.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.9483   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.2446   -1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717   -0.5386   -2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -1.4970   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -2.1908   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -1.9135   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.5449    2.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1211   -1.5064    3.0604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0971   -0.8165    4.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0371    0.2985   -1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.5122   -1.6960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2483    2.4955   -2.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9443    3.8499   -2.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8482    1.9020   -0.2882 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8966    0.5775    0.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0305    5.8562   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    4.4069   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    4.6135    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    3.9984    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    2.7418   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.3664    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    2.4363    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    1.6472    3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    2.1014    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7183    0.9395    5.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -1.1604    4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375    0.2428    4.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    0.0349    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039   -0.6436    2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -2.2781    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430   -2.8232    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978   -2.6214    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -2.8510   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -3.2811   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.8838    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.7494   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -1.9788   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -1.8553   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -4.2915    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -3.9233    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -0.2460   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.5032   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -0.0096   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809   -1.7095   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788   -2.9358    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.1839    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.1085    3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -2.2343    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -0.3588    4.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.5880    4.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.2850   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    2.0317   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.6065   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    4.3259   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    3.7608   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.3962    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
 42  7  1  0  0  0  0
 27 28  1  0  0  0  0
 33 25  1  0  0  0  0
  7  6  1  6  0  0  0
  6  5  1  0  0  0  0
 22 23  2  0  0  0  0
 28 29  2  0  0  0  0
 26 21  2  0  0  0  0
 29 30  1  0  0  0  0
 23 24  1  0  0  0  0
 30 31  2  0  0  0  0
 24 25  2  0  0  0  0
 40  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5 41  1  0  0  0  0
 41 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 32  1  0  0  0  0
  2  1  2  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 21 20  1  0  0  0  0
 20 34  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 25 26  1  0  0  0  0
 20 19  2  0  0  0  0
 18 19  1  0  0  0  0
  7 34  1  0  0  0  0
 42 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
 26 27  1  0  0  0  0
 15 14  2  0  0  0  0
  7  8  1  0  0  0  0
 42 41  1  0  0  0  0
 34 35  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 35 36  1  0  0  0  0
 38 37  1  0  0  0  0
 18 37  1  6  0  0  0
 36  9  1  0  0  0  0
 34 74  1  1  0  0  0
  5  4  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 19 66  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  6  0  0  0
 38 79  1  6  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 42 84  1  1  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 15 61  1  0  0  0  0
 14 60  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2C2=C([H])C([H])=NC(=C12)C1=C([H])[C@@]23O[C@@]4([H])N5[C@]([H])(C([H])([H])[C@@]6(C([H])([H])[N@@](C([H])([H])C([H])([H])[C@@]16[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C2([H])[H])[C@]35[H])C([H])([H])C([H])([H])C(=O)C([H])([H])C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N4O2/c41-25-12-11-24-21-35-23-39-19-8-4-2-1-3-7-17-36(34(35)40(24)31(42-36)14-13-25)22-28(29(35)16-20-39)32-33-27(15-18-37-32)26-9-5-6-10-30(26)38-33/h1,3,5-6,9-10,15,18,22,24,29,31,34,38H,2,4,7-8,11-14,16-17,19-21,23H2/b3-1-/t24-,29-,31+,34+,35-,36-/m0/s1

> <INCHI_KEY>
USCAJZIXTMHSJM-QTICBHJOSA-N

> <FORMULA>
C36H42N4O2

> <MOLECULAR_WEIGHT>
562.758

> <EXACT_MASS>
562.330776608

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.58742661787556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,10S,12R,13R,16R,21Z)-26-{9H-pyrido[3,4-b]indol-1-yl}-28-oxa-3,16-diazahexacyclo[11.11.2.1^{1,4}.1^{12,16}.0^{2,12}.0^{3,10}]octacosa-21,25-dien-7-one

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
5.400459747333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.965848247659622

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.154415586770444

> <JCHEM_PKA_STRONGEST_BASIC>
9.464986027658712

> <JCHEM_POLAR_SURFACE_AREA>
61.46

> <JCHEM_REFRACTIVITY>
166.88330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,10S,12R,13R,16R,21Z)-26-{9H-pyrido[3,4-b]indol-1-yl}-28-oxa-3,16-diazahexacyclo[11.11.2.1^{1,4}.1^{12,16}.0^{2,12}.0^{3,10}]octacosa-21,25-dien-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 92  0  0  0  0  0  0  0  0999 V2000
   -0.3418    5.4646   -1.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    4.7895   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    4.8102   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8039   -0.6436    2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -2.2781    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430   -2.8232    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978   -2.6214    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -2.8510   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -3.2811   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.8838    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.7494   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -1.9788   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1604    2.6065   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    4.3259   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    3.7608   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.3962    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
 33 25  1  0
  7  6  1  6
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 13 58  1  0
 13 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.342   5.465  -1.999  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.336   4.790  -1.726  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.934   4.810  -0.340  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.069   4.042   0.656  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666   2.631   0.187  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.041   1.820   1.317  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.061   0.733   1.704  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.980   1.259   2.835  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.879   0.181   3.274  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.015   0.690   4.046  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.216  -0.277   4.064  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.707  -0.685   2.661  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.282  -2.110   2.289  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.553  -2.437   0.842  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.644  -2.562  -0.143  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.164  -2.321  -0.014  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.617  -1.384  -1.094  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.440  -0.484  -0.621  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.228  -1.278  -0.233  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.311  -1.295   1.001  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.566  -2.014   1.251  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.618  -2.920   2.253  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.778  -3.570   2.491  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.956  -3.371   1.788  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.923  -2.415   0.762  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.722  -1.751   0.513  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.961  -0.867  -0.516  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.263  -0.948  -0.947  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.923  -0.245  -1.961  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.272  -0.539  -2.180  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.931  -1.497  -1.414  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.255  -2.191  -0.404  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.894  -1.914  -0.163  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.301  -0.545   2.174  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.121  -1.506   3.060  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.097  -0.817   4.006  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.037   0.299  -1.773  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.787   1.512  -1.696  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.248   2.495  -2.747  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.944   3.850  -2.745  0.00  0.00           C+0
HETATM   41  N   UNK     0      -1.848   1.902  -0.288  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.897   0.578   0.414  0.00  0.00           C+0
HETATM   43  H   UNK     0      -2.030   5.856  -0.027  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.951   4.407  -0.371  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.151   4.614   0.848  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.606   3.998   1.610  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.110   2.742  -0.577  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.882   1.366   0.935  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.253   2.436   2.175  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.392   1.647   3.678  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.571   2.101   2.457  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.380   1.623   3.597  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.718   0.940   5.073  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.994  -1.160   4.673  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.037   0.243   4.574  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.365   0.035   1.908  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.804  -0.644   2.651  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.233  -2.278   2.541  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.843  -2.823   2.906  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.598  -2.621   0.596  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.996  -2.851  -1.132  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.637  -3.281  -0.057  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.963  -1.884   0.958  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.426  -0.749  -1.478  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.300  -1.979  -1.962  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.225  -1.855  -1.037  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.737  -4.292   3.302  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.855  -3.923   2.030  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.266  -0.246  -0.906  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.412   0.503  -2.560  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.814  -0.010  -2.961  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.981  -1.710  -1.602  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.779  -2.936   0.188  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.520  -0.184   2.813  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.437  -2.108   3.672  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.662  -2.234   2.451  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.554  -0.359   4.843  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.744  -1.588   4.439  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.815   1.285  -2.009  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.402   2.032  -3.731  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.160   2.607  -2.666  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.819   4.326  -3.726  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.023   3.761  -2.583  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.949   0.396   0.663  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   40    3    1                                                  
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    6   41    4   47                                             
CONECT    6    7    5   48   49                                             
CONECT    7   42    6   34    8                                             
CONECT    8    9    7   50   51                                             
CONECT    9    8   10   36                                                  
CONECT   10   11    9   52   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   11   13   56   57                                             
CONECT   13   14   12   58   59                                             
CONECT   14   15   13   60                                                  
CONECT   15   16   14   61                                                  
CONECT   16   17   15   62   63                                             
CONECT   17   18   16   64   65                                             
CONECT   18   19   42   17   37                                             
CONECT   19   20   18   66                                                  
CONECT   20   21   34   19                                                  
CONECT   21   26   20   22                                                  
CONECT   22   23   21                                                       
CONECT   23   22   24   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   33   24   26                                                  
CONECT   26   21   25   27                                                  
CONECT   27   28   26   69                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   33   73                                                  
CONECT   33   25   32   28                                                  
CONECT   34   20    7   35   74                                             
CONECT   35   34   36   75   76                                             
CONECT   36   35    9   77   78                                             
CONECT   37   38   18                                                       
CONECT   38   41   39   37   79                                             
CONECT   39   38   40   80   81                                             
CONECT   40    2   39   82   83                                             
CONECT   41    5   38   42                                                  
CONECT   42    7   18   41   84                                             
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  184    0
END

RDKit          3D

84 92  0  0  0  0  0  0  0  0999 V2000
   -0.3418    5.4646   -1.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    4.7895   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    4.8102   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    4.0415    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    2.6309    0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0411    1.8200    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    0.7332    1.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9800    1.2590    2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    0.1811    3.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2156   -0.2766    4.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0971   -0.8165    4.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9963   -2.8510   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -3.2811   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4262   -0.7494   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7373   -4.2915    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -3.9233    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -0.2460   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂N₄O₂

Average Mass

562.7580 Da

Monoisotopic Mass

562.33078 Da

IUPAC Name

(1S,2R,4R,10S,12R,13R,16R,21Z)-26-{9H-pyrido[3,4-b]indol-1-yl}-28-oxa-3,16-diazahexacyclo[11.11.2.1^{1,4}.1^{12,16}.0^{2,12}.0^{3,10}]octacosa-21,25-dien-7-one

Traditional Name

(1S,2R,4R,10S,12R,13R,16R,21Z)-26-{9H-pyrido[3,4-b]indol-1-yl}-28-oxa-3,16-diazahexacyclo[11.11.2.1^{1,4}.1^{12,16}.0^{2,12}.0^{3,10}]octacosa-21,25-dien-7-one

CAS Registry Number

Not Available

SMILES

[H]N1C2=C([H])C([H])=C([H])C([H])=C2C2=C([H])C([H])=NC(=C12)C1=C([H])[C@@]23O[C@@]4([H])N5[C@]([H])(C([H])([H])[C@@]6(C([H])([H])[N@@](C([H])([H])C([H])([H])[C@@]16[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C2([H])[H])[C@]35[H])C([H])([H])C([H])([H])C(=O)C([H])([H])C4([H])[H]

InChI Identifier

InChI=1S/C36H42N4O2/c41-25-12-11-24-21-35-23-39-19-8-4-2-1-3-7-17-36(34(35)40(24)31(42-36)14-13-25)22-28(29(35)16-20-39)32-33-27(15-18-37-32)26-9-5-6-10-30(26)38-33/h1,3,5-6,9-10,15,18,22,24,29,31,34,38H,2,4,7-8,11-14,16-17,19-21,23H2/b3-1-/t24-,29-,31+,34+,35-,36-/m0/s1

InChI Key

USCAJZIXTMHSJM-QTICBHJOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acanthostrongylophora	JEOL database	Rao, K. V., et al, J. Nat. Prod. 69, 1034 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Azaspirodecane
Indole
Indole or derivatives
Benzenoid
Piperidine
N-alkylpyrrolidine
Pyridine
Heteroaromatic compound
Oxazolidine
Pyrrole
Pyrrolidine
Hemiaminal
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.1	ALOGPS
logP	5.4	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.15	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	166.88 m³·mol⁻¹	ChemAxon
Polarizability	64.59 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10019240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11844765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rao, K. V., et al. (2006). Rao, K. V., et al, J. Nat. Prod. 69, 1034 (2006) . J. Nat. Prod..

Showing NP-Card for 12,28-oxamanzamine E (NP0032292)

MOL for NP0032292 (12,28-oxamanzamine E)

3D MOL for NP0032292 (12,28-oxamanzamine E)

3D SDF for NP0032292 (12,28-oxamanzamine E)

3D-SDF for NP0032292 (12,28-oxamanzamine E)

PDB for NP0032292 (12,28-oxamanzamine E)

3D PDB for NP0032292 (12,28-oxamanzamine E)

SMILES for NP0032292 (12,28-oxamanzamine E)

INCHI for NP0032292 (12,28-oxamanzamine E)

Structure for NP0032292 (12,28-oxamanzamine E)

3D Structure for NP0032292 (12,28-oxamanzamine E)